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COMGENEX-ZINC06772985

 MMsINC code: MMs01204849
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1nc(nc1CCN(C(C)c1ccccc1)C(=O)C1CCCC1)-c1ccccc1
InChI:   InChI=1/C24H27N3O2/c1-18(19-10-4-2-5-11-19)27(24(28)21-14-8-9-15-21)17-16-22-25-23(26-29-22)20-12-6-3-7-13-20/h2-7,10-13,18,21H,8-9,14-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.71975  SlogP: 5.15457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997084  Sterimol/B1: 2.25813  Sterimol/B2: 4.85466  Sterimol/B3: 6.27938
  Sterimol/B4: 8.62727  Sterimol/L: 16.5566 
 
 Surface and Volume Properties
  Accessible surface: 678.529  Positive charged surface: 412.763  Negative charged surface: 265.766  Volume: 391.625
  Hydrophobic surface: 594.707  Hydrophilic surface: 83.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.